N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 607853
• 分子式: C22H26N6O4
• 平均质量: 438.47964
• 单一同位素质量: 438.20155334
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C(=O)NCCOC)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H26N6O4/c1-15-19(20(25-32-15)16-6-4-3-5-7-16)22(30)27-11-8-17(9-12-27)28-14-18(24-26-28)21(29)23-10-13-31-2/h3-7,14,17H,8-13H2,1-2H3,(H,23,29)
• InChIKey: XKCPDMZOHRGODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1384771
• LogD (pH = 7.4): 1.138459
• Log P: 1.1384785
• 摩尔折射率: 129.7137 cm^3
• 极化性: 44.977528 Å^3
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.24
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 6